N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide

C21H21N3O3S2 — CID 3226519

IUPACN-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide
SMILESCC1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H21N3O3S2/c1-14-10-17-12-16(8-9-19(17)24(14)29(2,26)27)18-13-28-21(22-18)23-20(25)11-15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,22,23,25)
InChIKeyWURKMBQZYDWJSK-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.70
Rot. Bonds5

About N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide

N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide (PubChem CID 3226519) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide
PubChem CID3226519
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide
SMILESCC1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H21N3O3S2/c1-14-10-17-12-16(8-9-19(17)24(14)29(2,26)27)18-13-28-21(22-18)23-20(25)11-15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,22,23,25)
InChIKeyWURKMBQZYDWJSK-UHFFFAOYSA-N
XLogP3.70
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide (CID 3226519) is N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide is CC1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O.
What is the InChIKey of N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide?
The InChIKey is WURKMBQZYDWJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-14-10-17-12-16(8-9-19(17)24(14)29(2,26)27)18-13-28-21(22-18)23-20(25)11-15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide?
N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide has a molecular weight of 427.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 3226519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).